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4-Hydroxy-7-((((5-hydroxy-6-((4-methyl-3-sulphophenyl)azo)-7-sulpho-2-naphthyl)amino)carbonyl)amino)-3-(phenylazo)naphthalene-2-sulphonic acid

HCID 3022975
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Basic information

CAS
93940-48-8
Standard SMILES
Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1S(=O)(=O)O
InChIKey
WHROGSYIXXKQAJ-UHFFFAOYSA-N
Molecular formula
C34H26N6O12S3
Average molar mass
806.8 g/mol
Monoisotopic mass
806.07708381

Names & identifiers

Preferred name
4-Hydroxy-7-((((5-hydroxy-6-((4-methyl-3-sulphophenyl)azo)-7-sulpho-2-naphthyl)amino)carbonyl)amino)-3-(phenylazo)naphthalene-2-sulphonic acid
IUPAC
4-hydroxy-7-[[5-hydroxy-6-[(4-methyl-3-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid

Names & synonyms

EINECS 300-444-893940-48-84-Hydroxy-7-((((5-hydroxy-6-((4-methyl-3-sulphophenyl)azo)-7-sulpho-2-naphthyl)amino)carbonyl)amino)-3-(phenylazo)naphthalene-2-sulphonic acidWHROGSYIXXKQAJ-UHFFFAOYSA-NDTXSID501100713NS000639404-Hydroxy-7-({5-hydroxy-6-[(4-methyl-3-sulfophenyl)diazenyl]-7-sulfo-2-naphthyl}carbamamido)-3-(phenyldiazenyl)naphthalene-2-sulfonic acid

Database identifiers

CAS
93940-48-8
PubChem CID
3022975
DTXSID
DTXSID501100713
EC Number
300-444-8
Nikkaji
J310.456G

Properties

Computed structural properties

XLogP
4.4
Topological polar surface area
319 Ų
Hydrogen bond donors
7
Hydrogen bond acceptors
16
Rotatable bonds
9
Heavy atoms
55
Formal charge
0
Complexity
1,740

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